2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid

C11H13N5O3S — CID 63114260

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(NC(=O)Nc1sccc1C(=O)O)c1nncn1C
InChIInChI=1S/C11H13N5O3S/c1-6(8-15-12-5-16(8)2)13-11(19)14-9-7(10(17)18)3-4-20-9/h3-6H,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyDNDCJDRQXTUQOD-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.46
Rot. Bonds4

About 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63114260) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID63114260
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(NC(=O)Nc1sccc1C(=O)O)c1nncn1C
InChIInChI=1S/C11H13N5O3S/c1-6(8-15-12-5-16(8)2)13-11(19)14-9-7(10(17)18)3-4-20-9/h3-6H,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyDNDCJDRQXTUQOD-UHFFFAOYSA-N
XLogP1.46
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81410521
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81349543
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81347210
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 62118708
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51084695
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid (CID 63114260) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid is CC(NC(=O)Nc1sccc1C(=O)O)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is DNDCJDRQXTUQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-6(8-15-12-5-16(8)2)13-11(19)14-9-7(10(17)18)3-4-20-9/h3-6H,1-2H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).